N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide

C16H24N2O3S — CID 75371481

IUPACN-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide
SMILESCOc1cc(C)sc1C(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O3S/c1-12-11-13(21-2)15(22-12)16(20)17-8-7-14(19)18-9-5-3-4-6-10-18/h11H,3-10H2,1-2H3,(H,17,20)
InChIKeyPTYXITPIDXPVJI-UHFFFAOYSA-N
MW324.45 g/mol
LogP2.59
Rot. Bonds5

About N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide

N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide (PubChem CID 75371481) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide
PubChem CID75371481
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide
SMILESCOc1cc(C)sc1C(=O)NCCC(=O)N1CCCCCC1
InChIInChI=1S/C16H24N2O3S/c1-12-11-13(21-2)15(22-12)16(20)17-8-7-14(19)18-9-5-3-4-6-10-18/h11H,3-10H2,1-2H3,(H,17,20)
InChIKeyPTYXITPIDXPVJI-UHFFFAOYSA-N
XLogP2.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)thiophene-2-carboxamide
CID 115683330
3-(difluoromethoxy)-4-methoxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 55803051
methyl 2-[2-methoxy-4-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoyl]phenoxy]acetate
CID 55773755
3-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-propan-2-yloxybenzamide
CID 51181691
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(3,5-dimethoxyphenyl)methyl]urea
CID 51129446
3-methoxy-5-methyl-N-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]thiophene-2-carboxamide
CID 99949552
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
N-[3-(azepan-1-yl)-3-oxopropyl]-2,3-dihydroxy-4-methylbenzamide
CID 167804588
3-(4-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)thiophene-2-carboxamide
CID 51206987
1-[3-(azepan-1-yl)-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]urea
CID 52810254
5-bromo-N-(3-oxo-3-piperidin-1-ylpropyl)thiophene-2-carboxamide
CID 47250893
3-(3,4-dimethoxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013354

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide (CID 75371481) is N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide is COc1cc(C)sc1C(=O)NCCC(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide?
The InChIKey is PTYXITPIDXPVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-11-13(21-2)15(22-12)16(20)17-8-7-14(19)18-9-5-3-4-6-10-18/h11H,3-10H2,1-2H3,(H,17,20).
What are the key properties of N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide?
N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-3-oxopropyl]-3-methoxy-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 75371481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).